Terminology Service for NFDI4Health
JSON

lithocholate 3-O-(beta-D-glucuronide)(2-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_136965

A steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.

Term info

Label

lithocholate 3-O-(beta-D-glucuronide)(2-)

Synonyms
  • 3alpha-(beta-D-glucopyranuronosyloxy)-5beta-cholan-24-oate
database cross reference
Subsets

3_STAR

IUPAC NAME
3alpha-(beta-D-glucopyranuronosyloxy)-5beta-cholan-24-oate [ IUPAC ]

charge

-2

formula

C30H46O9

has obo namespace

chebi_ontology

has related synonym

lithocholoyl-3-O-(beta-D-glucuronate), lithocholate 3-beta-D-glucuronide(2-), LCA-3G(2-), lithocholate 3-beta-glucuronide(2-), (3alpha,5beta)-3-(beta-D-glucopyranuronosyloxy)cholan-24-oate, lithocholate 3-glucuronide(2-)

id

CHEBI:136965

inchi

InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

inchikey

GIQXKAXWRLHLDD-VYACWCJYSA-L

mass

550.682

monoisotopicmass

550.31528

smiles

C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C